4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-1-ethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 420754
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C18H28N4O2/c1-4-21-8-5-15(13-16(21)23)17(24)22-12-11-20(3)18(14-22)6-9-19(2)10-7-18/h5,8,13H,4,6-7,9-12,14H2,1-3H3
• InChIKey: DDLVDJHTQXBJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-1-ethylpyridin-2-one
• Synonyms: 4-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-1-ethylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.4835176
• LogD (pH = 7.4): -2.15513
• Log P: -0.52949625
• Molar Refractivity: 96.6962 cm^3
• Polarizability: 36.684376 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.25
• LOG S: -3.15
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 2